[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene

C18H18ClN3 — CID 44579240

IUPAC[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene
SMILESClc1ccc(/N=N/C=C2\CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C18H18ClN3/c19-16-8-10-17(11-9-16)21-20-13-18-7-4-12-22(18)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2/b18-13+,21-20+
InChIKeyITWVFFICVAIDDK-KXNKKEQVSA-N
MW311.82 g/mol
LogP5.56
Rot. Bonds4

About [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene

[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene (PubChem CID 44579240) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene.

Molecular Properties

Compound Name[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene
PubChem CID44579240
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene
SMILESClc1ccc(/N=N/C=C2\CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C18H18ClN3/c19-16-8-10-17(11-9-16)21-20-13-18-7-4-12-22(18)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2/b18-13+,21-20+
InChIKeyITWVFFICVAIDDK-KXNKKEQVSA-N
XLogP5.56
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.82
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene?
The IUPAC name of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene (CID 44579240) is [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene.
What is the SMILES notation for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene?
The canonical SMILES for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene is Clc1ccc(/N=N/C=C2\CCCN2Cc2ccccc2)cc1.
What is the InChIKey of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene?
The InChIKey is ITWVFFICVAIDDK-KXNKKEQVSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-16-8-10-17(11-9-16)21-20-13-18-7-4-12-22(18)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2/b18-13+,21-20+.
What are the key properties of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene?
[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene has a molecular weight of 311.82 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(4-chlorophenyl)diazene is sourced from PubChem (CID 44579240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).